N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 863195
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(=O)Nc2cc(C(=O)N(CC)CC)ccc2Cl)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)Nc1cc(ccc1Cl)C(=O)N(CC)CC
• InChI: InChI=1S/C18H22ClN3O3/c1-5-15-20-11(4)16(25-15)17(23)21-14-10-12(8-9-13(14)19)18(24)22(6-2)7-3/h8-10H,5-7H2,1-4H3,(H,21,23)
• InChIKey: YRQPEUDROYQBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.837902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4976275
• LogD (pH = 7.4): 2.4961443
• Log P: 2.4976468
• 摩尔折射率: 99.0113 cm^3
• 极化性: 36.44102 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.05
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6